FMODB ID: XQ52Y
Calculation Name: 1L2Y-A-MD50-30900ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
Reference:
Modeling method
Optimization | BaseStructure_original |
---|---|
Restraint | BaseStructure_original |
Protonation | BaseStructure_original |
Complement | No |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 10 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -23395.766526 |
---|---|
FMO2-HF: Nuclear repulsion | 18793.618315 |
FMO2-HF: Total energy | -4602.148211 |
FMO2-MP2: Total energy | -4615.591594 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(:1:GLN )
Summations of interaction energy for
fragment #1(:1:GLN )
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-43.018 | -49.655 | 30.919 | -10.871 | -13.411 | -0.017 |
Interaction energy analysis for fragmet #1(:1:GLN )
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | 3 | GLN | 0 | 0.064 | 0.053 | 1.699 | -14.477 | -18.989 | 19.783 | -7.814 | -7.457 | -0.036 | |
4 | 4 | GLN | 0 | -0.021 | 0.019 | 1.899 | 1.405 | -1.469 | 11.106 | -2.724 | -5.508 | 0.018 | |
5 | 5 | GLN | 0 | -0.008 | -0.006 | 3.730 | -3.642 | -3.413 | 0.030 | -0.155 | -0.104 | 0.002 | |
6 | 6 | GLN | 0 | -0.052 | -0.055 | 3.479 | -4.872 | -4.352 | 0.000 | -0.178 | -0.342 | -0.001 | |
7 | 7 | GLN | 0 | 0.035 | 0.045 | 7.068 | -0.728 | -0.728 | 0.000 | 0.000 | 0.000 | 0.000 | |
8 | 8 | GLN | 0 | -0.016 | -0.036 | 6.047 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | 9 | GLN | 0 | -0.052 | -0.028 | 8.749 | -2.127 | -2.127 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.927 | -0.935 | 9.589 | -18.370 | -18.370 | 0.000 | 0.000 | 0.000 | 0.000 |